Fluorine in PDB 4i22: Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib

Enzymatic activity of Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib

All present enzymatic activity of Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib:
2.7.10.1;

Protein crystallography data

The structure of Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib, PDB code: 4i22 was solved by K.S.Gajiwala, J.Feng, R.Ferre, K.Ryan, O.Brodsky, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	42.64 / 1.71
*Space group*	P 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	76.519, 35.486, 77.781, 90.00, 112.89, 90.00
*R / R_free (%)*	19.7 / 22.4

Other elements in 4i22:

The structure of Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib (pdb code 4i22). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib, PDB code: 4i22:

Fluorine binding site 1 out of 1 in 4i22

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Fluorine Binding Sites List in 4i22

Fluorine binding site 1 out of 1 in the Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Monomeric (V948R)Gefitinib/Erlotinib Resistant Double Mutant (L858R+T790M) Egfr Kinase Domain Co-Crystallized with Gefitinib within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F9001 b:25.0 occ:1.00	FAB	A:IRE9001	0.0	25.0	1.0
	CAW	A:IRE9001	1.3	21.8	1.0
	CAD	A:IRE9001	2.4	22.4	1.0
	CAX	A:IRE9001	2.4	22.4	1.0
	O	A:HOH9224	2.8	42.2	1.0
	CL	A:IRE9001	3.0	25.8	1.0
	SD	A:MET790	3.4	23.8	1.0
	CD	A:LYS745	3.5	31.0	1.0
	CB	A:LYS745	3.6	26.5	1.0
	CD1	A:LEU788	3.6	25.5	1.0
	CAE	A:IRE9001	3.7	21.7	1.0
	CAG	A:IRE9001	3.7	21.6	1.0
	O	A:HOH9191	3.9	34.9	1.0
	CB	A:LEU788	4.0	23.8	1.0
	CG	A:LYS745	4.1	27.6	1.0
	CAY	A:IRE9001	4.2	19.6	1.0
	OD1	A:ASP855	4.4	34.7	1.0
	CG	A:LEU788	4.4	26.3	1.0
	CG	A:MET790	4.5	22.7	1.0
	CE	A:LYS745	4.7	31.5	1.0
	NZ	A:LYS745	4.9	34.3	1.0
	CA	A:LYS745	4.9	26.9	1.0
	CE	A:MET790	4.9	23.1	1.0

Reference:

K.S.Gajiwala, J.Feng, R.Ferre, K.Ryan, O.Brodsky, S.Weinrich, J.C.Kath, A.Stewart. Insights Into the Aberrant Activity of Mutant Egfr Kinase Domain and Drug Recognition. Structure V. 21 209 2013.
ISSN: ISSN 0969-2126
PubMed: 23273428
DOI: 10.1016/J.STR.2012.11.014

Page generated: Thu Aug 1 02:14:12 2024

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